USER MOD reduce.3.24.130724 H: found=0, std=0, add=158, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 155 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 15 CYS SG : rot 120:sc= -0.965 USER MOD Set 1.2: A 18 CYS SG : rot 180:sc= -0.465 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -0.584 K(o=-2.6,f=-7.3) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -0.629 K(o=-2.6,f=-5.5) USER MOD Single : A 14 LYS NZ :NH3+ -129:sc=-0.00754 (180deg=-0.659) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 ASN : amide:sc= 0.0548 K(o=0.055,f=-3.4!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot -51:sc= 0.708 USER MOD Single : A 28 CYS SG : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 6:sc= 0.0349 USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=-0.024) USER MOD Single : A 32 GLN : amide:sc= -2.26 K(o=-2.3,f=-5.3!) USER MOD ----------------------------------------------------------------- ATOM 159 N LYS A 14 -1.638 -5.119 -1.824 1.00 0.00 N ATOM 160 CA LYS A 14 -0.322 -5.502 -1.327 1.00 0.00 C ATOM 161 C LYS A 14 0.728 -4.464 -1.710 1.00 0.00 C ATOM 162 O LYS A 14 1.077 -4.323 -2.883 1.00 0.00 O ATOM 163 CB LYS A 14 0.075 -6.873 -1.880 1.00 0.00 C ATOM 164 CG LYS A 14 1.348 -7.430 -1.268 1.00 0.00 C ATOM 165 CD LYS A 14 1.109 -7.952 0.139 1.00 0.00 C ATOM 166 CE LYS A 14 2.100 -9.046 0.504 1.00 0.00 C ATOM 167 NZ LYS A 14 3.493 -8.527 0.589 1.00 0.00 N ATOM 0 HA LYS A 14 -0.373 -5.556 -0.240 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.740 -7.576 -1.705 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.204 -6.796 -2.960 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.732 -8.235 -1.895 1.00 0.00 H new ATOM 0 HG3 LYS A 14 2.111 -6.652 -1.244 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.193 -7.131 0.852 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.093 -8.339 0.217 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.818 -9.487 1.460 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.054 -9.841 -0.240 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.122 -9.124 0.015 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.522 -7.551 0.232 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.810 -8.543 1.580 1.00 0.00 H new ATOM 181 N CYS A 15 1.229 -3.741 -0.715 1.00 0.00 N ATOM 182 CA CYS A 15 2.240 -2.716 -0.947 1.00 0.00 C ATOM 183 C CYS A 15 3.418 -3.283 -1.733 1.00 0.00 C ATOM 184 O CYS A 15 3.787 -4.445 -1.567 1.00 0.00 O ATOM 185 CB CYS A 15 2.730 -2.142 0.384 1.00 0.00 C ATOM 186 SG CYS A 15 4.232 -1.122 0.246 1.00 0.00 S ATOM 0 H CYS A 15 0.951 -3.846 0.261 1.00 0.00 H new ATOM 0 HA CYS A 15 1.784 -1.918 -1.533 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.934 -1.540 0.823 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.924 -2.964 1.073 1.00 0.00 H new ATOM 0 HG CYS A 15 3.979 0.082 0.665 1.00 0.00 H new ATOM 191 N MET A 16 4.005 -2.453 -2.589 1.00 0.00 N ATOM 192 CA MET A 16 5.143 -2.871 -3.400 1.00 0.00 C ATOM 193 C MET A 16 6.458 -2.470 -2.740 1.00 0.00 C ATOM 194 O MET A 16 7.451 -3.193 -2.825 1.00 0.00 O ATOM 195 CB MET A 16 5.053 -2.257 -4.799 1.00 0.00 C ATOM 196 CG MET A 16 6.172 -2.697 -5.729 1.00 0.00 C ATOM 197 SD MET A 16 5.720 -2.565 -7.469 1.00 0.00 S ATOM 198 CE MET A 16 6.960 -1.413 -8.055 1.00 0.00 C ATOM 0 H MET A 16 3.712 -1.488 -2.739 1.00 0.00 H new ATOM 0 HA MET A 16 5.116 -3.957 -3.485 1.00 0.00 H new ATOM 0 HB2 MET A 16 4.095 -2.526 -5.244 1.00 0.00 H new ATOM 0 HB3 MET A 16 5.070 -1.171 -4.712 1.00 0.00 H new ATOM 0 HG2 MET A 16 7.057 -2.089 -5.540 1.00 0.00 H new ATOM 0 HG3 MET A 16 6.441 -3.729 -5.505 1.00 0.00 H new ATOM 0 HE1 MET A 16 6.812 -1.230 -9.119 1.00 0.00 H new ATOM 0 HE2 MET A 16 6.871 -0.474 -7.509 1.00 0.00 H new ATOM 0 HE3 MET A 16 7.953 -1.834 -7.894 1.00 0.00 H new ATOM 208 N GLU A 17 6.457 -1.315 -2.082 1.00 0.00 N ATOM 209 CA GLU A 17 7.652 -0.819 -1.409 1.00 0.00 C ATOM 210 C GLU A 17 8.230 -1.879 -0.476 1.00 0.00 C ATOM 211 O GLU A 17 9.327 -2.390 -0.703 1.00 0.00 O ATOM 212 CB GLU A 17 7.328 0.450 -0.617 1.00 0.00 C ATOM 213 CG GLU A 17 8.467 0.920 0.272 1.00 0.00 C ATOM 214 CD GLU A 17 9.493 1.745 -0.481 1.00 0.00 C ATOM 215 OE1 GLU A 17 9.137 2.846 -0.952 1.00 0.00 O ATOM 216 OE2 GLU A 17 10.649 1.290 -0.600 1.00 0.00 O ATOM 0 H GLU A 17 5.643 -0.706 -2.001 1.00 0.00 H new ATOM 0 HA GLU A 17 8.396 -0.584 -2.170 1.00 0.00 H new ATOM 0 HB2 GLU A 17 7.070 1.247 -1.314 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.448 0.268 -0.000 1.00 0.00 H new ATOM 0 HG2 GLU A 17 8.062 1.512 1.093 1.00 0.00 H new ATOM 0 HG3 GLU A 17 8.958 0.054 0.716 1.00 0.00 H new ATOM 223 N CYS A 18 7.485 -2.205 0.575 1.00 0.00 N ATOM 224 CA CYS A 18 7.922 -3.203 1.543 1.00 0.00 C ATOM 225 C CYS A 18 7.093 -4.478 1.422 1.00 0.00 C ATOM 226 O CYS A 18 7.633 -5.583 1.403 1.00 0.00 O ATOM 227 CB CYS A 18 7.816 -2.646 2.964 1.00 0.00 C ATOM 228 SG CYS A 18 6.110 -2.307 3.505 1.00 0.00 S ATOM 0 H CYS A 18 6.575 -1.792 0.778 1.00 0.00 H new ATOM 0 HA CYS A 18 8.963 -3.446 1.332 1.00 0.00 H new ATOM 0 HB2 CYS A 18 8.271 -3.355 3.656 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.395 -1.725 3.026 1.00 0.00 H new ATOM 0 HG CYS A 18 6.124 -1.841 4.718 1.00 0.00 H new ATOM 233 N GLY A 19 5.775 -4.316 1.340 1.00 0.00 N ATOM 234 CA GLY A 19 4.892 -5.461 1.222 1.00 0.00 C ATOM 235 C GLY A 19 4.149 -5.756 2.510 1.00 0.00 C ATOM 236 O GLY A 19 4.735 -6.244 3.476 1.00 0.00 O ATOM 0 H GLY A 19 5.304 -3.411 1.353 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.172 -5.280 0.424 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.474 -6.336 0.933 1.00 0.00 H new ATOM 240 N LYS A 20 2.854 -5.458 2.525 1.00 0.00 N ATOM 241 CA LYS A 20 2.029 -5.693 3.704 1.00 0.00 C ATOM 242 C LYS A 20 0.583 -5.973 3.308 1.00 0.00 C ATOM 243 O LYS A 20 0.155 -5.636 2.204 1.00 0.00 O ATOM 244 CB LYS A 20 2.087 -4.485 4.642 1.00 0.00 C ATOM 245 CG LYS A 20 1.854 -4.836 6.101 1.00 0.00 C ATOM 246 CD LYS A 20 2.058 -3.632 7.004 1.00 0.00 C ATOM 247 CE LYS A 20 0.778 -2.825 7.155 1.00 0.00 C ATOM 248 NZ LYS A 20 0.879 -1.823 8.253 1.00 0.00 N ATOM 0 H LYS A 20 2.353 -5.053 1.734 1.00 0.00 H new ATOM 0 HA LYS A 20 2.422 -6.567 4.223 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.061 -4.006 4.543 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.340 -3.756 4.329 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.841 -5.219 6.227 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.535 -5.634 6.397 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.397 -3.965 7.985 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.843 -2.997 6.594 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.558 -2.315 6.217 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.055 -3.499 7.354 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.014 -1.294 8.323 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.064 -2.311 9.153 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.657 -1.164 8.051 1.00 0.00 H new ATOM 262 N ALA A 21 -0.166 -6.590 4.217 1.00 0.00 N ATOM 263 CA ALA A 21 -1.565 -6.911 3.963 1.00 0.00 C ATOM 264 C ALA A 21 -2.491 -5.983 4.741 1.00 0.00 C ATOM 265 O ALA A 21 -2.194 -5.598 5.872 1.00 0.00 O ATOM 266 CB ALA A 21 -1.846 -8.363 4.322 1.00 0.00 C ATOM 0 H ALA A 21 0.173 -6.877 5.135 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.759 -6.767 2.900 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.894 -8.590 4.128 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.216 -9.016 3.718 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.630 -8.525 5.378 1.00 0.00 H new ATOM 272 N PHE A 22 -3.615 -5.627 4.128 1.00 0.00 N ATOM 273 CA PHE A 22 -4.585 -4.742 4.763 1.00 0.00 C ATOM 274 C PHE A 22 -5.997 -5.308 4.645 1.00 0.00 C ATOM 275 O PHE A 22 -6.211 -6.348 4.023 1.00 0.00 O ATOM 276 CB PHE A 22 -4.528 -3.350 4.130 1.00 0.00 C ATOM 277 CG PHE A 22 -3.129 -2.835 3.940 1.00 0.00 C ATOM 278 CD1 PHE A 22 -2.412 -3.145 2.796 1.00 0.00 C ATOM 279 CD2 PHE A 22 -2.532 -2.042 4.907 1.00 0.00 C ATOM 280 CE1 PHE A 22 -1.126 -2.672 2.618 1.00 0.00 C ATOM 281 CE2 PHE A 22 -1.246 -1.566 4.734 1.00 0.00 C ATOM 282 CZ PHE A 22 -0.541 -1.883 3.589 1.00 0.00 C ATOM 0 H PHE A 22 -3.877 -5.938 3.192 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.330 -4.664 5.820 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.031 -3.378 3.163 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.082 -2.651 4.757 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.863 -3.764 2.034 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.077 -1.793 5.805 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.579 -2.919 1.720 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.792 -0.947 5.494 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.465 -1.515 3.453 1.00 0.00 H new ATOM 292 N GLY A 23 -6.958 -4.616 5.249 1.00 0.00 N ATOM 293 CA GLY A 23 -8.338 -5.065 5.201 1.00 0.00 C ATOM 294 C GLY A 23 -9.233 -4.107 4.442 1.00 0.00 C ATOM 295 O GLY A 23 -10.082 -4.530 3.657 1.00 0.00 O ATOM 0 H GLY A 23 -6.806 -3.753 5.771 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -8.381 -6.047 4.731 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -8.715 -5.181 6.217 1.00 0.00 H new ATOM 299 N ASP A 24 -9.046 -2.813 4.676 1.00 0.00 N ATOM 300 CA ASP A 24 -9.844 -1.791 4.008 1.00 0.00 C ATOM 301 C ASP A 24 -8.949 -0.760 3.329 1.00 0.00 C ATOM 302 O ASP A 24 -7.994 -0.264 3.925 1.00 0.00 O ATOM 303 CB ASP A 24 -10.769 -1.100 5.011 1.00 0.00 C ATOM 304 CG ASP A 24 -11.742 -0.149 4.342 1.00 0.00 C ATOM 305 OD1 ASP A 24 -12.047 -0.356 3.149 1.00 0.00 O ATOM 306 OD2 ASP A 24 -12.197 0.803 5.011 1.00 0.00 O ATOM 0 H ASP A 24 -8.348 -2.446 5.324 1.00 0.00 H new ATOM 0 HA ASP A 24 -10.449 -2.279 3.244 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -11.327 -1.854 5.566 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -10.168 -0.550 5.736 1.00 0.00 H new ATOM 311 N ASN A 25 -9.264 -0.442 2.078 1.00 0.00 N ATOM 312 CA ASN A 25 -8.487 0.529 1.316 1.00 0.00 C ATOM 313 C ASN A 25 -8.135 1.738 2.177 1.00 0.00 C ATOM 314 O ASN A 25 -7.022 2.260 2.107 1.00 0.00 O ATOM 315 CB ASN A 25 -9.266 0.980 0.079 1.00 0.00 C ATOM 316 CG ASN A 25 -10.727 1.253 0.383 1.00 0.00 C ATOM 317 OD1 ASN A 25 -11.502 0.332 0.638 1.00 0.00 O ATOM 318 ND2 ASN A 25 -11.108 2.525 0.358 1.00 0.00 N ATOM 0 H ASN A 25 -10.052 -0.843 1.570 1.00 0.00 H new ATOM 0 HA ASN A 25 -7.562 0.048 0.999 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -8.808 1.882 -0.327 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -9.195 0.212 -0.691 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -12.078 2.771 0.555 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -10.431 3.256 0.142 1.00 0.00 H new ATOM 325 N SER A 26 -9.090 2.179 2.989 1.00 0.00 N ATOM 326 CA SER A 26 -8.883 3.328 3.862 1.00 0.00 C ATOM 327 C SER A 26 -7.447 3.367 4.376 1.00 0.00 C ATOM 328 O SER A 26 -6.756 4.378 4.246 1.00 0.00 O ATOM 329 CB SER A 26 -9.858 3.284 5.040 1.00 0.00 C ATOM 330 OG SER A 26 -9.885 4.524 5.726 1.00 0.00 O ATOM 0 H SER A 26 -10.016 1.757 3.060 1.00 0.00 H new ATOM 0 HA SER A 26 -9.068 4.232 3.282 1.00 0.00 H new ATOM 0 HB2 SER A 26 -10.858 3.042 4.680 1.00 0.00 H new ATOM 0 HB3 SER A 26 -9.567 2.490 5.728 1.00 0.00 H new ATOM 0 HG SER A 26 -10.517 4.471 6.473 1.00 0.00 H new ATOM 336 N SER A 27 -7.004 2.259 4.962 1.00 0.00 N ATOM 337 CA SER A 27 -5.652 2.166 5.500 1.00 0.00 C ATOM 338 C SER A 27 -4.624 2.089 4.376 1.00 0.00 C ATOM 339 O SER A 27 -3.567 2.718 4.442 1.00 0.00 O ATOM 340 CB SER A 27 -5.525 0.941 6.408 1.00 0.00 C ATOM 341 OG SER A 27 -5.738 -0.257 5.681 1.00 0.00 O ATOM 0 H SER A 27 -7.562 1.413 5.076 1.00 0.00 H new ATOM 0 HA SER A 27 -5.458 3.065 6.085 1.00 0.00 H new ATOM 0 HB2 SER A 27 -4.535 0.923 6.863 1.00 0.00 H new ATOM 0 HB3 SER A 27 -6.248 1.010 7.221 1.00 0.00 H new ATOM 0 HG SER A 27 -6.574 -0.188 5.174 1.00 0.00 H new ATOM 347 N CYS A 28 -4.941 1.314 3.345 1.00 0.00 N ATOM 348 CA CYS A 28 -4.045 1.153 2.205 1.00 0.00 C ATOM 349 C CYS A 28 -3.350 2.468 1.870 1.00 0.00 C ATOM 350 O CYS A 28 -2.128 2.519 1.728 1.00 0.00 O ATOM 351 CB CYS A 28 -4.821 0.647 0.988 1.00 0.00 C ATOM 352 SG CYS A 28 -3.788 0.312 -0.458 1.00 0.00 S ATOM 0 H CYS A 28 -5.812 0.787 3.275 1.00 0.00 H new ATOM 0 HA CYS A 28 -3.284 0.419 2.472 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -5.351 -0.265 1.262 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -5.576 1.386 0.719 1.00 0.00 H new ATOM 0 HG CYS A 28 -4.533 -0.113 -1.435 1.00 0.00 H new ATOM 358 N THR A 29 -4.137 3.532 1.742 1.00 0.00 N ATOM 359 CA THR A 29 -3.598 4.847 1.421 1.00 0.00 C ATOM 360 C THR A 29 -2.667 5.344 2.521 1.00 0.00 C ATOM 361 O THR A 29 -1.614 5.917 2.242 1.00 0.00 O ATOM 362 CB THR A 29 -4.723 5.879 1.211 1.00 0.00 C ATOM 363 OG1 THR A 29 -5.700 5.756 2.251 1.00 0.00 O ATOM 364 CG2 THR A 29 -5.388 5.687 -0.143 1.00 0.00 C ATOM 0 H THR A 29 -5.150 3.508 1.856 1.00 0.00 H new ATOM 0 HA THR A 29 -3.035 4.740 0.494 1.00 0.00 H new ATOM 0 HB THR A 29 -4.283 6.876 1.243 1.00 0.00 H new ATOM 0 HG1 THR A 29 -5.389 5.108 2.917 1.00 0.00 H new ATOM 0 HG21 THR A 29 -6.179 6.427 -0.268 1.00 0.00 H new ATOM 0 HG22 THR A 29 -4.647 5.810 -0.933 1.00 0.00 H new ATOM 0 HG23 THR A 29 -5.816 4.686 -0.200 1.00 0.00 H new ATOM 372 N GLN A 30 -3.061 5.119 3.770 1.00 0.00 N ATOM 373 CA GLN A 30 -2.260 5.544 4.911 1.00 0.00 C ATOM 374 C GLN A 30 -0.857 4.952 4.842 1.00 0.00 C ATOM 375 O GLN A 30 0.138 5.671 4.945 1.00 0.00 O ATOM 376 CB GLN A 30 -2.937 5.131 6.219 1.00 0.00 C ATOM 377 CG GLN A 30 -2.641 6.066 7.380 1.00 0.00 C ATOM 378 CD GLN A 30 -2.759 5.380 8.727 1.00 0.00 C ATOM 379 OE1 GLN A 30 -2.006 4.455 9.033 1.00 0.00 O ATOM 380 NE2 GLN A 30 -3.707 5.831 9.540 1.00 0.00 N ATOM 0 H GLN A 30 -3.930 4.645 4.017 1.00 0.00 H new ATOM 0 HA GLN A 30 -2.178 6.630 4.880 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -4.015 5.089 6.063 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -2.614 4.124 6.483 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -1.635 6.469 7.269 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -3.329 6.911 7.345 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -4.309 6.600 9.245 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -3.834 5.408 10.460 1.00 0.00 H new ATOM 389 N HIS A 31 -0.783 3.636 4.668 1.00 0.00 N ATOM 390 CA HIS A 31 0.500 2.947 4.585 1.00 0.00 C ATOM 391 C HIS A 31 1.445 3.670 3.630 1.00 0.00 C ATOM 392 O HIS A 31 2.631 3.827 3.918 1.00 0.00 O ATOM 393 CB HIS A 31 0.298 1.503 4.124 1.00 0.00 C ATOM 394 CG HIS A 31 1.566 0.707 4.072 1.00 0.00 C ATOM 395 ND1 HIS A 31 2.274 0.346 5.199 1.00 0.00 N ATOM 396 CD2 HIS A 31 2.252 0.202 3.020 1.00 0.00 C ATOM 397 CE1 HIS A 31 3.341 -0.346 4.842 1.00 0.00 C ATOM 398 NE2 HIS A 31 3.351 -0.448 3.525 1.00 0.00 N ATOM 0 H HIS A 31 -1.596 3.026 4.582 1.00 0.00 H new ATOM 0 HA HIS A 31 0.948 2.945 5.579 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.403 1.010 4.798 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.160 1.507 3.135 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.985 0.293 1.978 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.080 -0.758 5.513 1.00 0.00 H new ATOM 0 HE2 HIS A 31 4.060 -0.931 2.973 1.00 0.00 H new ATOM 406 N GLN A 32 0.911 4.108 2.495 1.00 0.00 N ATOM 407 CA GLN A 32 1.708 4.814 1.498 1.00 0.00 C ATOM 408 C GLN A 32 2.248 6.124 2.062 1.00 0.00 C ATOM 409 O GLN A 32 3.365 6.533 1.746 1.00 0.00 O ATOM 410 CB GLN A 32 0.872 5.089 0.247 1.00 0.00 C ATOM 411 CG GLN A 32 1.697 5.192 -1.025 1.00 0.00 C ATOM 412 CD GLN A 32 2.160 6.608 -1.307 1.00 0.00 C ATOM 413 OE1 GLN A 32 2.664 7.296 -0.419 1.00 0.00 O ATOM 414 NE2 GLN A 32 1.993 7.050 -2.547 1.00 0.00 N ATOM 0 H GLN A 32 -0.070 3.987 2.242 1.00 0.00 H new ATOM 0 HA GLN A 32 2.553 4.180 1.229 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.136 4.293 0.130 1.00 0.00 H new ATOM 0 HB3 GLN A 32 0.318 6.017 0.387 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.566 4.539 -0.944 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.106 4.833 -1.867 1.00 0.00 H new ATOM 0 HE21 GLN A 32 1.571 6.445 -3.251 1.00 0.00 H new ATOM 0 HE22 GLN A 32 2.287 7.995 -2.796 1.00 0.00 H new ATOM 423 N ARG A 33 1.447 6.778 2.896 1.00 0.00 N ATOM 424 CA ARG A 33 1.844 8.043 3.502 1.00 0.00 C ATOM 425 C ARG A 33 3.070 7.858 4.393 1.00 0.00 C ATOM 426 O ARG A 33 4.115 8.468 4.164 1.00 0.00 O ATOM 427 CB ARG A 33 0.690 8.627 4.319 1.00 0.00 C ATOM 428 CG ARG A 33 0.821 10.118 4.580 1.00 0.00 C ATOM 429 CD ARG A 33 -0.540 10.779 4.735 1.00 0.00 C ATOM 430 NE ARG A 33 -1.257 10.859 3.466 1.00 0.00 N ATOM 431 CZ ARG A 33 -1.040 11.804 2.558 1.00 0.00 C ATOM 432 NH1 ARG A 33 -0.131 12.743 2.778 1.00 0.00 N ATOM 433 NH2 ARG A 33 -1.733 11.810 1.426 1.00 0.00 N ATOM 0 H ARG A 33 0.519 6.453 3.168 1.00 0.00 H new ATOM 0 HA ARG A 33 2.099 8.736 2.701 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -0.247 8.440 3.794 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.631 8.104 5.273 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.410 10.280 5.483 1.00 0.00 H new ATOM 0 HG3 ARG A 33 1.362 10.586 3.758 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -1.136 10.217 5.453 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -0.412 11.782 5.143 1.00 0.00 H new ATOM 0 HE ARG A 33 -1.963 10.151 3.266 1.00 0.00 H new ATOM 0 HH11 ARG A 33 0.404 12.741 3.646 1.00 0.00 H new ATOM 0 HH12 ARG A 33 0.033 13.467 2.079 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -2.433 11.089 1.253 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -1.566 12.536 0.729 1.00 0.00 H new ATOM 447 N LEU A 34 2.933 7.014 5.409 1.00 0.00 N ATOM 448 CA LEU A 34 4.029 6.749 6.336 1.00 0.00 C ATOM 449 C LEU A 34 5.334 6.514 5.582 1.00 0.00 C ATOM 450 O LEU A 34 6.405 6.926 6.030 1.00 0.00 O ATOM 451 CB LEU A 34 3.703 5.535 7.207 1.00 0.00 C ATOM 452 CG LEU A 34 4.086 4.172 6.628 1.00 0.00 C ATOM 453 CD1 LEU A 34 5.502 3.796 7.037 1.00 0.00 C ATOM 454 CD2 LEU A 34 3.098 3.105 7.079 1.00 0.00 C ATOM 0 H LEU A 34 2.075 6.501 5.612 1.00 0.00 H new ATOM 0 HA LEU A 34 4.153 7.623 6.975 1.00 0.00 H new ATOM 0 HB2 LEU A 34 4.207 5.655 8.166 1.00 0.00 H new ATOM 0 HB3 LEU A 34 2.632 5.534 7.408 1.00 0.00 H new ATOM 0 HG LEU A 34 4.050 4.238 5.541 1.00 0.00 H new ATOM 0 HD11 LEU A 34 5.756 2.823 6.616 1.00 0.00 H new ATOM 0 HD12 LEU A 34 6.200 4.546 6.665 1.00 0.00 H new ATOM 0 HD13 LEU A 34 5.566 3.748 8.124 1.00 0.00 H new ATOM 0 HD21 LEU A 34 3.386 2.142 6.658 1.00 0.00 H new ATOM 0 HD22 LEU A 34 3.103 3.041 8.167 1.00 0.00 H new ATOM 0 HD23 LEU A 34 2.097 3.367 6.735 1.00 0.00 H new ATOM 466 N HIS A 35 5.238 5.850 4.434 1.00 0.00 N ATOM 467 CA HIS A 35 6.411 5.562 3.617 1.00 0.00 C ATOM 468 C HIS A 35 7.133 6.850 3.231 1.00 0.00 C ATOM 469 O HIS A 35 8.363 6.916 3.255 1.00 0.00 O ATOM 470 CB HIS A 35 6.005 4.795 2.358 1.00 0.00 C ATOM 471 CG HIS A 35 6.020 3.307 2.532 1.00 0.00 C ATOM 472 ND1 HIS A 35 6.856 2.662 3.419 1.00 0.00 N ATOM 473 CD2 HIS A 35 5.294 2.338 1.928 1.00 0.00 C ATOM 474 CE1 HIS A 35 6.645 1.360 3.352 1.00 0.00 C ATOM 475 NE2 HIS A 35 5.701 1.137 2.455 1.00 0.00 N ATOM 0 H HIS A 35 4.360 5.502 4.049 1.00 0.00 H new ATOM 0 HA HIS A 35 7.092 4.946 4.205 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.004 5.108 2.059 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.679 5.064 1.545 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.536 2.482 1.172 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.157 0.606 3.932 1.00 0.00 H new ATOM 0 HE2 HIS A 35 5.334 0.221 2.196 1.00 0.00 H new